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The insertion and abstraction reaction mechanisms of singlet and triplet CCl2 with CH3MH (M=O, S) have been studied by using the DFT, NBO and AIM methods. The geometries of reactions, the transition state and products were completely optimized by B3LYP/6-311G(d, p). All the energy of the species was obtained at the CCSD(T)/6-311G(d, p) level. The calculated results indicated that the major pathways of the reaction were obtained on the singlet potential energy surface. The singlet CCl2 can not only trigger the insertion reaction with C-H and M-H in four pathways, by which the products P1 [CH3OCHCl2, reactionⅠ(1)], P3[Cl2HCCH2OH, reactionⅠ(2)], P5[CH3SCHCl2, reactionⅡ(1)] and P7[Cl2HCCH2SH, reac-tion Ⅱ(2)] are produced respectively, but also abstract M-H, resulting P4 [CH2O+CH2Cl2, reactionⅠ(3)] and P8[CH2S+CH2Cl2, reactionⅡ(3)]. In addition, the important geometries in domain pathways have been studied by AIM and NBO theories.
The insertion and abstraction reaction mechanisms of singlet and triplet CCl2 with CH3MH (M = O, S) have been studied by using the DFT, NBO and AIM methods. The geometries of reactions, the transition state and products were completely optimized by B3LYP / 6 -311G (d, p). All the energy of the species was obtained at the CCSD (T) / 6-311G (d, p) level. The calculated results indicated that the major pathways of the reaction were obtained on the singlet potential energy surface. The singlet CCl2 can not only trigger the insertion reaction with CH and MH in four pathways, by which the products P1 [CH3OCHCl2, reaction I (1)], P3 [Cl2HCCH2OH, reaction I (1)] and P7 [Cl2HCCH2SH, reac-tion II (2)] are produced respectively but also abstract MH, resulting P4 [CH2O + CH2Cl2, reactionⅠ (3)] and P8 [CH2S + In addition, the important geometries in domain pathways have been studied by AIM and NBO theories.